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TL13-12

CAT: 0607-BA8794-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA8794-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2229037-04-9
Form
A solid
Molecular Formula
C45H53ClN10O10S
Molecular Weight
961.48
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide
CAS Number2229037-04-9
PubChem CID138108740
IUPAC NameN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
Molecular FormulaC45H53ClN10O10S
Molecular Weight961.5
XLogP4.6
Topological Polar Surface Area251
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Heavy Atom Count67
Formal Charge0
Complexity1810
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
InChI
InChI=1S/C45H53ClN10O10S/c1-28(2)67(62,63)37-10-5-4-8-33(37)50-41-31(46)26-49-45(53-41)51-32-12-11-29(25-36(32)64-3)55-18-16-54(17-19-55)20-22-66-24-23-65-21-15-47-39(58)27-48-34-9-6-7-30-40(34)44(61)56(43(30)60)35-13-14-38(57)52-42(35)59/h4-12,25-26,28,35,48H,13-24,27H2,1-3H3,(H,47,58)(H,52,57,59)(H2,49,50,51,53)
InChIKey
WXNUIPVZMJMPNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide
CAS: 2229037-04-9
CID: 138108740
Formula: C45H53ClN10O10S
MW: 961.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight961.5
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Exact Mass960.3355368
Monoisotopic Mass960.3355368
Topological Polar Surface Area251 Ų
Heavy Atom Count67
Formal Charge0
Complexity1810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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